2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide

C16H18BrFN8OS — CID 18575180

IUPAC2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(Br)cc3F)nnc2n1
InChIInChI=1S/C16H18BrFN8OS/c1-3-19-13-22-14(20-4-2)26-15(23-13)24-25-16(26)28-8-12(27)21-11-6-5-9(17)7-10(11)18/h5-7H,3-4,8H2,1-2H3,(H,21,27)(H2,19,20,22,23,24)
InChIKeyZIJFDVZGWBZBAA-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.02
Rot. Bonds8

About 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide (PubChem CID 18575180) has the molecular formula C16H18BrFN8OS and a molecular weight of 469.34 g/mol. Its IUPAC name is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
PubChem CID18575180
Molecular FormulaC16H18BrFN8OS
Molecular Weight469.34 g/mol
Exact Mass468.05
IUPAC Name2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
SMILESCCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(Br)cc3F)nnc2n1
InChIInChI=1S/C16H18BrFN8OS/c1-3-19-13-22-14(20-4-2)26-15(23-13)24-25-16(26)28-8-12(27)21-11-6-5-9(17)7-10(11)18/h5-7H,3-4,8H2,1-2H3,(H,21,27)(H2,19,20,22,23,24)
InChIKeyZIJFDVZGWBZBAA-UHFFFAOYSA-N
XLogP3.02
TPSA109.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_65_B(2)', 'substructure': 'N/A'}

Analyze 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-phenylacetamide
CID 4531633
2-{[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 7287262
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7287268
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 2363268
N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2380749
2-{[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl}-N-(3-fluorophenyl)acetamide
CID 7287261
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7287266
2-((5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl)thio)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 18575189
2-{[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl}-N-(4-acetamidophenyl)acetamide
CID 18575190
N-(4-bromo-2-fluorophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2524367
2-((5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl)thio)-N,N-diphenylacetamide
CID 1260320
2-((5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl)thio)-N-(2-ethylphenyl)acetamide
CID 7287274

Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The IUPAC name of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide (CID 18575180) is 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide is CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc(Br)cc3F)nnc2n1.
What is the InChIKey of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
The InChIKey is ZIJFDVZGWBZBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN8OS/c1-3-19-13-22-14(20-4-2)26-15(23-13)24-25-16(26)28-8-12(27)21-11-6-5-9(17)7-10(11)18/h5-7H,3-4,8H2,1-2H3,(H,21,27)(H2,19,20,22,23,24).
What are the key properties of 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide?
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide has a molecular weight of 469.34 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide is sourced from PubChem (CID 18575180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).